2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride

C12H24ClNOS — CID 117228055

IUPAC2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride
SMILESCC1(C)COC(C)(CC2CCCCS2)N1.Cl
InChIInChI=1S/C12H23NOS.ClH/c1-11(2)9-14-12(3,13-11)8-10-6-4-5-7-15-10;/h10,13H,4-9H2,1-3H3;1H
InChIKeyLFQQBSPBKPTZTN-UHFFFAOYSA-N
MW265.85 g/mol
LogP3.20
Rot. Bonds2

About 2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride

2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride (PubChem CID 117228055) has the molecular formula C12H24ClNOS and a molecular weight of 265.85 g/mol. Its IUPAC name is 2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride.

Molecular Properties

Compound Name2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride
PubChem CID117228055
Molecular FormulaC12H24ClNOS
Molecular Weight265.85 g/mol
Exact Mass265.13
IUPAC Name2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride
SMILESCC1(C)COC(C)(CC2CCCCS2)N1.Cl
InChIInChI=1S/C12H23NOS.ClH/c1-11(2)9-14-12(3,13-11)8-10-6-4-5-7-15-10;/h10,13H,4-9H2,1-3H3;1H
InChIKeyLFQQBSPBKPTZTN-UHFFFAOYSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine
CID 117228054
2-methyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride
CID 117227468
2-methyl-2-(thian-2-ylmethyl)-1,3-oxazolidine
CID 117227333
2,4,4-trimethyl-2-(pyrrolidin-2-ylmethyl)-1,3-oxazolidine;hydrochloride
CID 117228013
2,4,4-trimethyl-2-[(1-methylpiperidin-4-yl)methyl]-1,3-oxazolidine;hydrochloride
CID 117227791
2,4,4-trimethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazolidine
CID 117227736
5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane
CID 117226611
2,4,4-trimethyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,3-oxazolidine;hydrochloride
CID 117227751
2-propan-2-yl-2-(thian-2-ylmethyl)pyrrolidine
CID 117271050
2,4,4-trimethyl-2-propyl-1,3-oxazolidine
CID 117228404
1-(thian-2-ylmethyl)cyclohexan-1-ol
CID 115073797
2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117169160

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride?
The IUPAC name of 2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride (CID 117228055) is 2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride.
What is the SMILES notation for 2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride?
The canonical SMILES for 2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride is CC1(C)COC(C)(CC2CCCCS2)N1.Cl.
What is the InChIKey of 2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride?
The InChIKey is LFQQBSPBKPTZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS.ClH/c1-11(2)9-14-12(3,13-11)8-10-6-4-5-7-15-10;/h10,13H,4-9H2,1-3H3;1H.
What are the key properties of 2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride?
2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride has a molecular weight of 265.85 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine;hydrochloride is sourced from PubChem (CID 117228055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).